ethyl 2-[(1'R,9'R,10'S)-11'-(cyclopropylmethyl)-4'-methoxyspiro[1,3-dioxolane-2,15'-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-triene]-10'-yl]acetate

C27H37NO5 — CID 71530140

IUPACethyl 2-[(1'R,9'R,10'S)-11'-(cyclopropylmethyl)-4'-methoxyspiro[1,3-dioxolane-2,15'-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-triene]-10'-yl]acetate
SMILESCCOC(=O)C[C@@H]1N(CC2CC2)CC[C@]23CC4(CC[C@]12Cc1ccc(OC)cc13)OCCO4
InChIInChI=1S/C27H37NO5/c1-3-31-24(29)15-23-25-8-9-27(32-12-13-33-27)18-26(25,10-11-28(23)17-19-4-5-19)22-14-21(30-2)7-6-20(22)16-25/h6-7,14,19,23H,3-5,8-13,15-18H2,1-2H3/t23-,25-,26+/m0/s1
InChIKeyXHYRRQBFSNHHQM-AYRHNUGRSA-N
MW455.60 g/mol
LogP3.84
Rot. Bonds6

About ethyl 2-[(1'R,9'R,10'S)-11'-(cyclopropylmethyl)-4'-methoxyspiro[1,3-dioxolane-2,15'-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-triene]-10'-yl]acetate

ethyl 2-[(1'R,9'R,10'S)-11'-(cyclopropylmethyl)-4'-methoxyspiro[1,3-dioxolane-2,15'-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-triene]-10'-yl]acetate (PubChem CID 71530140) has the molecular formula C27H37NO5 and a molecular weight of 455.60 g/mol. Its IUPAC name is ethyl 2-[(1'R,9'R,10'S)-11'-(cyclopropylmethyl)-4'-methoxyspiro[1,3-dioxolane-2,15'-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-triene]-10'-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1'R,9'R,10'S)-11'-(cyclopropylmethyl)-4'-methoxyspiro[1,3-dioxolane-2,15'-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-triene]-10'-yl]acetate
PubChem CID71530140
Molecular FormulaC27H37NO5
Molecular Weight455.60 g/mol
Exact Mass455.27
IUPAC Nameethyl 2-[(1'R,9'R,10'S)-11'-(cyclopropylmethyl)-4'-methoxyspiro[1,3-dioxolane-2,15'-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-triene]-10'-yl]acetate
SMILESCCOC(=O)C[C@@H]1N(CC2CC2)CC[C@]23CC4(CC[C@]12Cc1ccc(OC)cc13)OCCO4
InChIInChI=1S/C27H37NO5/c1-3-31-24(29)15-23-25-8-9-27(32-12-13-33-27)18-26(25,10-11-28(23)17-19-4-5-19)22-14-21(30-2)7-6-20(22)16-25/h6-7,14,19,23H,3-5,8-13,15-18H2,1-2H3/t23-,25-,26+/m0/s1
InChIKeyXHYRRQBFSNHHQM-AYRHNUGRSA-N
XLogP3.84
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(1'R,9'R,10'S)-11'-(cyclopropylmethyl)-4'-methoxyspiro[1,3-dioxolane-2,15'-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-triene]-10'-yl]acetate with MolForge

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Related Compounds

(1R,9R,10S)-11-(cyclopropylmethyl)-10-(2-hydroxyethyl)-4-methoxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-trien-15-one
CID 71530142
O-[(1'R,9'R,11'R,12'S,14'R)-15'-(cyclopropylmethyl)-4'-methoxyspiro[1,3-dioxolane-2,19'-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-triene]-12'-yl] methylsulfanylmethanethioate
CID 71530293
(1R,9R,10S)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carbaldehyde
CID 90231113
(9S,10R)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 129061337
(1R,9R,10S)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 172680648
12-amino-16-(cyclopropylmethyl)-4-methoxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-10-ol
CID 123299823
(1R,9R,10S,13S)-17-(cyclopropylmethyl)-1'-ethyl-10-hydroxy-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,4'-imidazolidine]-2'-one
CID 118249483
[17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-12-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl] acetate
CID 123593405
(1'S,4'S,10'R)-3'-(cyclopropylmethyl)-13'-methoxyspiro[1,3-dioxolane-2,8'-3-azapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-5,11(16),12,14-tetraene]
CID 126581625
(9R,10S,12R)-16-(cyclopropylmethyl)-10-hydroxy-4-methoxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carbonyl chloride
CID 129159258
(1R,9R,10S,13S)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-2'-methylidenespiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-4'-one
CID 126490813
(1'R,9'S)-4'-methoxy-11'-methylspiro[1,3-dioxolane-2,15'-11-azoniatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5,10-tetraene]
CID 102578159

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1'R,9'R,10'S)-11'-(cyclopropylmethyl)-4'-methoxyspiro[1,3-dioxolane-2,15'-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-triene]-10'-yl]acetate?
The IUPAC name of ethyl 2-[(1'R,9'R,10'S)-11'-(cyclopropylmethyl)-4'-methoxyspiro[1,3-dioxolane-2,15'-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-triene]-10'-yl]acetate (CID 71530140) is ethyl 2-[(1'R,9'R,10'S)-11'-(cyclopropylmethyl)-4'-methoxyspiro[1,3-dioxolane-2,15'-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-triene]-10'-yl]acetate.
What is the SMILES notation for ethyl 2-[(1'R,9'R,10'S)-11'-(cyclopropylmethyl)-4'-methoxyspiro[1,3-dioxolane-2,15'-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-triene]-10'-yl]acetate?
The canonical SMILES for ethyl 2-[(1'R,9'R,10'S)-11'-(cyclopropylmethyl)-4'-methoxyspiro[1,3-dioxolane-2,15'-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-triene]-10'-yl]acetate is CCOC(=O)C[C@@H]1N(CC2CC2)CC[C@]23CC4(CC[C@]12Cc1ccc(OC)cc13)OCCO4.
What is the InChIKey of ethyl 2-[(1'R,9'R,10'S)-11'-(cyclopropylmethyl)-4'-methoxyspiro[1,3-dioxolane-2,15'-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-triene]-10'-yl]acetate?
The InChIKey is XHYRRQBFSNHHQM-AYRHNUGRSA-N. The full InChI is InChI=1S/C27H37NO5/c1-3-31-24(29)15-23-25-8-9-27(32-12-13-33-27)18-26(25,10-11-28(23)17-19-4-5-19)22-14-21(30-2)7-6-20(22)16-25/h6-7,14,19,23H,3-5,8-13,15-18H2,1-2H3/t23-,25-,26+/m0/s1.
What are the key properties of ethyl 2-[(1'R,9'R,10'S)-11'-(cyclopropylmethyl)-4'-methoxyspiro[1,3-dioxolane-2,15'-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-triene]-10'-yl]acetate?
ethyl 2-[(1'R,9'R,10'S)-11'-(cyclopropylmethyl)-4'-methoxyspiro[1,3-dioxolane-2,15'-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-triene]-10'-yl]acetate has a molecular weight of 455.60 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1'R,9'R,10'S)-11'-(cyclopropylmethyl)-4'-methoxyspiro[1,3-dioxolane-2,15'-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-triene]-10'-yl]acetate is sourced from PubChem (CID 71530140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).